2-cyclopentyl-N-[3-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 578952
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NCC(Oc2cnccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCC(Oc1cccnc1)C)CC1CCCC1
• InChI: InChI=1S/C26H36N4O2/c1-20(32-25-10-5-13-27-19-25)18-28-22-11-14-30(15-12-22)24-9-4-8-23(17-24)29-26(31)16-21-6-2-3-7-21/h4-5,8-10,13,17,19-22,28H,2-3,6-7,11-12,14-16,18H2,1H3,(H,29,31)
• InChIKey: RVZRSUHZWZGVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[2-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4067987
• LogD (pH = 7.4): 1.4246513
• Log P: 3.6632454
• 摩尔折射率: 129.4964 cm^3
• 极化性: 49.734806 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.82
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9